RT Journal Article
T1 Revealing Internal Rotation and 14N Nuclear Quadrupole Coupling in the Atmospheric Pollutant 4-Methyl-2-nitrophenol: Interplay of Microwave Spectroscopy and Quantum Chemical Calculations
A1 Baweja, Shefali
A1 Antonelli, Eleonore
A1 Hussain, Safia
A1 Fernández Ramos, Antonio
A1 Kleiner, Isabelle
A1 Sanz, M. Eugenia
A1 Nguyen, Ha Vinh Lam
K1 Rotational spectroscopy
K1 Ab initio and density functional theory calculations
K1 Internal rotation
K1 Nuclear quadrupole coupling
K1 Large-amplitude motio
AB The structure and interactions of oxygenated aromatic molecules are of atmospheric interest due to their toxicity and as precursors of aerosols. Here, we present the analysis of 4-methyl-2-nitrophenol (4MNP) using chirped pulse and Fabry–Pérot Fourier transform microwave spectroscopy in combination with quantum chemical calculations. The rotational, centrifugal distortion, and 14N nuclear quadrupole coupling constants of the lowest-energy conformer of 4MNP were determined as well as the barrier to methyl internal rotation. The latter has a value of 106.4456(8) cm−1, significantly larger than those from related molecules with only one hydroxyl or nitro substituent in the same para or meta positions, respectively, as 4MNP. Our results serve as a basis to understand the interactions of 4MNP with atmospheric molecules and the influence of the electronic environment on methyl internal rotation barrier heights.
PB MDPI
SN 1420-3049
YR 2023
FD 2023-02-24
LK https://hdl.handle.net/10347/38247
UL https://hdl.handle.net/10347/38247
LA eng
NO Baweja, S., Antonelli, E., Hussain, S., Fernández-Ramos, A., Kleiner, I., Nguyen, H.V.L., Sanz, M.E.(2023). Revealing Internal Rotation and 14N Nuclear Quadrupole Coupling in the Atmospheric Pollutant 4-Methyl-2-nitrophenol: Interplay of Microwave Spectroscopy and Quantum Chemical Calculations. “Molecules”, vol. 28(5). https:// doi.org/10.3390/molecules28052153
NO This research was funded by the Université de Paris–King’s College London Joint Research Award and was co-funded by the Agence Nationale de la Recherche (ANR, grant number ANR-18-CE29-0011), by the European Union (ERC grant 101040480-LACRIDO, and PCIG12-GA-2012-334525), and Ministerio de Ciencia e Innovación (grant PID2019-107307RB-I00). S.B. thanks King’s College London for a PGR International Scholarship. We acknowledge use of the research computing facilities at King’s College London, Rosalind (https://rosalind.kcl.ac.uk) and CREATE (King’s Computational Research, Engineering and Technology Environment. https://doi.org/10.18742/rnvf-m076, accessed on 31 January 2023).
DS Minerva
RD 22 abr 2026